1-methyl-4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 740677
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1([nH]ncc1)c1ccc(c2ncc(CN3CCN(CC3)C)cc2)cc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C20H23N5/c1-24-10-12-25(13-11-24)15-16-2-7-19(21-14-16)17-3-5-18(6-4-17)20-8-9-22-23-20/h2-9,14H,10-13,15H2,1H3,(H,22,23)
• InChIKey: RFVNGISOJSUBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({6-[4-(2H-pyrazol-3-yl)phenyl]pyridin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({6-[4-(1H-pyrazol-5-yl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.938938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22333618
• LogD (pH = 7.4): 1.5516233
• Log P: 2.448576
• 摩尔折射率: 101.9592 cm^3
• 极化性: 41.641727 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -3.4
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4